[(2S)-1-oxidanylidene-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [(2S)-1-oxidanylidene-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [(1S)-1-methyl-2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] ester IUPAC Name: [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [(1S)-2-keto-1-methyl-2-[[(1R)-1-phenylbutyl]amino]ethyl] ester Formula: C21H24N2O5S MolecularWeight: 416.49066

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C1=CC=CC=C1)NC(=O)C(C)OC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

CCC[C@H](C1=CC=CC=C1)NC(=O)[C@H](C)OC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C21H24N2O5S/c1-4-8-17(15-9-6-5-7-10-15)22-20(24)14(2)28-21(25)16-11-12-19(29-3)18(13-16)23(26)27/h5-7,9-14,17H,4,8H2,1-3H3,(H,22,24)/t14-,17+/m0/s1